2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide

C20H25BrN2O2S2 — CID 24979886

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide
SMILESCc1cc(SCC(=O)NCC(c2cccs2)N2CCOCC2)c(C)cc1Br
InChIInChI=1S/C20H25BrN2O2S2/c1-14-11-19(15(2)10-16(14)21)27-13-20(24)22-12-17(18-4-3-9-26-18)23-5-7-25-8-6-23/h3-4,9-11,17H,5-8,12-13H2,1-2H3,(H,22,24)
InChIKeyLPNKPPQWXHGWMO-UHFFFAOYSA-N
MW469.47 g/mol
LogP4.41
Rot. Bonds7

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide (PubChem CID 24979886) has the molecular formula C20H25BrN2O2S2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide
PubChem CID24979886
Molecular FormulaC20H25BrN2O2S2
Molecular Weight469.47 g/mol
Exact Mass468.05
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide
SMILESCc1cc(SCC(=O)NCC(c2cccs2)N2CCOCC2)c(C)cc1Br
InChIInChI=1S/C20H25BrN2O2S2/c1-14-11-19(15(2)10-16(14)21)27-13-20(24)22-12-17(18-4-3-9-26-18)23-5-7-25-8-6-23/h3-4,9-11,17H,5-8,12-13H2,1-2H3,(H,22,24)
InChIKeyLPNKPPQWXHGWMO-UHFFFAOYSA-N
XLogP4.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide (CID 24979886) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide is Cc1cc(SCC(=O)NCC(c2cccs2)N2CCOCC2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide?
The InChIKey is LPNKPPQWXHGWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2S2/c1-14-11-19(15(2)10-16(14)21)27-13-20(24)22-12-17(18-4-3-9-26-18)23-5-7-25-8-6-23/h3-4,9-11,17H,5-8,12-13H2,1-2H3,(H,22,24).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide has a molecular weight of 469.47 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 24979886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).